2-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)formamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 534913
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: c1(c(nc(s1)CCNC(=O)C1CCN(C(=O)C2CC2)CC1)C)C(=O)O
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C17H23N3O4S/c1-10-14(17(23)24)25-13(19-10)4-7-18-15(21)11-5-8-20(9-6-11)16(22)12-2-3-12/h11-12H,2-9H2,1H3,(H,18,21)(H,23,24)
• InChIKey: IIYRHIRKYUXMFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)formamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)formamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid
• 别名: 2-[2-({[1-(cyclopropylcarbonyl)-4-piperidinyl]carbonyl}amino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0444484
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1239035
• LogD (pH = 7.4): -3.1680276
• Log P: 0.30154172
• 摩尔折射率: 92.2385 cm^3
• 极化性: 35.410957 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.42
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6